NCID-ZINC01689614

MMsINC code: MMs02322083

• Type: Neutral
• Formula: C₂₁H₂₆N₆O₅
• SMILES: OC(=O)C(NC(=O)c1ccc(NCC2Cc3c(nc(nc3N)N)CC2)cc1)CCC(O)=O
• InChI: InChI=1/C21H26N6O5/c22-18-14-9-11(1-6-15(14)26-21(23)27-18)10-24-13-4-2-12(3-5-13)19(30)25-16(20(31)32)7-8-17(28)29/h2-5,11,16,24H,1,6-10H2,(H,25,30)(H,28,29)(H,31,32)(H4,22,23,26,27)/t11-,16+/m1/s1

Potential Energy
Epot(MMFF94)=33.7933 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 442.476 g/mol
• logS: -3.10472
• SlogP: 0.90574
• Reactive groups: 0

Topological Properties

• Globularity: 0.0271311
• Sterimol/B1: 2.16297
• Sterimol/B2: 2.82809
• Sterimol/B3: 5.07039
• Sterimol/B4: 7.63714
• Sterimol/L: 21.7052

Surface and Volume Properties

• Accessible surface: 744.265
• Positive charged surface: 497.69
• Negative charged surface: 246.575
• Volume: 400.125
• Hydrophobic surface: 338.438
• Hydrophilic surface: 405.827

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0